Chemical Properties of Heptane-1,2,3,4-d9

InChI

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,3D2,5D2,7D2

InChI Key

IMNFDUFMRHMDMM-NPNXCVMYSA-N

Formula

C7H16

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCC

Molecular Weight¹

109.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	13.89	kJ/mol	Joback Calculated Property
logPoct/wat	2.977		Crippen Calculated Property
McVol	109.490	ml/mol	McGowan Calculated Property
Inp	[693.59; 693.59]
Inp	693.59		NIST
Inp	693.59		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.98; 380.46]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.47500e+00
Coefficient B			6.68840e-01
Coefficient C			-3.57000e-04
Coefficient D			7.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.98	J/mol×K	273.00	Calculated Property
Cp,gas	191.66	J/mol×K	353.78	Calculated Property
Cp,gas	225.67	J/mol×K	434.56	Calculated Property
Cp,gas	256.26	J/mol×K	515.33	Calculated Property
Cp,gas	283.64	J/mol×K	596.11	Calculated Property
Cp,gas	308.05	J/mol×K	676.89	Calculated Property
Cp,gas	329.70	J/mol×K	757.67	Calculated Property
Cp,gas	348.84	J/mol×K	838.44	Calculated Property
Cp,gas	365.68	J/mol×K	919.22	Calculated Property
Cp,gas	380.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055591; 0.0002498]	Pa×s	[168.65; 366.38]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.09413e+01
Coefficient B			9.69560e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			168.65
Temperature range, max.			366.38
η	0.0055591	Pa×s	168.65	Calculated Property
η	0.0028658	Pa×s	190.62	Calculated Property
η	0.0016942	Pa×s	212.59	Calculated Property
η	0.0011052	Pa×s	234.56	Calculated Property
η	0.0007757	Pa×s	256.53	Calculated Property
η	0.0005757	Pa×s	278.50	Calculated Property
η	0.0004463	Pa×s	300.47	Calculated Property
η	0.0003582	Pa×s	322.44	Calculated Property
η	0.0002957	Pa×s	344.41	Calculated Property
η	0.0002498	Pa×s	366.38	Calculated Property

Similar Compounds

Find more compounds similar to Heptane-1,2,3,4-d9.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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