Chemical Properties of 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3S-trans)- (CAS 112245-94-0)

3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3S-trans)-

InChI
InChI=1S/C12H12O5/c1-5-6(2)17-4-8-7(5)3-9(13)10(11(8)14)12(15)16/h3-6,14H,1-2H3,(H,15,16)/t5-,6-/m1/s1
InChI Key
UKOIKDGZQBFMQS-PHDIDXHHSA-N
Formula
C13H14O5
SMILES
CC1OC=C2C(=CC(=O)C(C(=O)O)=C2O)C1C
Molecular Weight1
250.25
CAS
112245-94-0
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Physical Properties

Property Value Unit Source
ω 0.7827 Relay (1.0) Calculated Property
ΔfG° -436.65 kJ/mol Joback Calculated Property
ΔfH°gas -742.46 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 34.08 kJ/mol Joback Calculated Property
ΔvapH° 90.81 kJ/mol Relay (1.0) Calculated Property
IE 8.35 eV Relay (1.0) Calculated Property
log10WS -2.61 Relay (1.0) Calculated Property
logPoct/wat 1.331 Crippen Calculated Property
McVol 166.070 ml/mol McGowan Calculated Property
Pc 3505.43 kPa Joback Calculated Property
Tboil 568.36 K Relay (1.0) Calculated Property
Tc 895.16 K Relay (1.0) Calculated Property
Tfus 431.74 K Relay (1.0) Calculated Property
Vc 0.562 m3/kmol Relay (1.0) Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [510.41; 555.17] J/mol×K [854.92; 1069.44] Show Hide
Cp,gas 510.41 J/mol×K 854.92 Joback Calculated Property
Cp,gas 519.96 J/mol×K 890.67 Joback Calculated Property
Cp,gas 528.67 J/mol×K 926.43 Joback Calculated Property
Cp,gas 536.54 J/mol×K 962.18 Joback Calculated Property
Cp,gas 543.58 J/mol×K 997.93 Joback Calculated Property
Cp,gas 549.79 J/mol×K 1033.69 Joback Calculated Property
Cp,gas 555.17 J/mol×K 1069.44 Joback Calculated Property

Similar Compounds

Citrinin. Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19«alpha»)-. (1'S,3R,4a'S,5a'S,10a'S)-Methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate. risperidone. 1H-pyrazolo[3,4-d]pyrimidine, 4-(methylthio)-1-beta-d-ribofuranosyl-, 2',3',5'-tribenzoate. Uridine, 2',3'-bis-O-acetyl, 5'-O-TBDMS. Uridine, 2'-O-acetyl, 3',5'-bis-O-TBDMS. Uridine, 2'-O-TBDMS, 3'-O-acetyl, 5'-O-TBDMS. Uridine, 2'-O-TBDMS, 3',5'-bis-O-acetyl. ethylmorphine, propionic ester. uridine-2'(3')-monophosphate, TMS. Ergocristine. Codeine-propionyl. Ajmaline. Galantamin.

Find more compounds similar to 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3S-trans)-.

Sources

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